[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone

C17H23FN4O3 — CID 124786647

IUPAC[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1CO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1)N1CCCCO1
InChIInChI=1S/C17H23FN4O3/c18-14-8-19-17(20-9-14)21-5-3-15-12(10-21)7-13(11-24-15)16(23)22-4-1-2-6-25-22/h8-9,12-13,15H,1-7,10-11H2/t12-,13-,15+/m0/s1
InChIKeyCHVDTTIVVRRZOC-KCQAQPDRSA-N
MW350.39 g/mol
LogP1.40
Rot. Bonds2

About [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone

[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone (PubChem CID 124786647) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone
PubChem CID124786647
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1CO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1)N1CCCCO1
InChIInChI=1S/C17H23FN4O3/c18-14-8-19-17(20-9-14)21-5-3-15-12(10-21)7-13(11-24-15)16(23)22-4-1-2-6-25-22/h8-9,12-13,15H,1-7,10-11H2/t12-,13-,15+/m0/s1
InChIKeyCHVDTTIVVRRZOC-KCQAQPDRSA-N
XLogP1.40
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366406
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366417
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388414
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022047
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022227
[(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone
CID 97366445
(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367026
[(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97367107
(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367133
[(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97388799
(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97411414
[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 124786601

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone (CID 124786647) is [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone is O=C([C@@H]1CO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1)N1CCCCO1.
What is the InChIKey of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone?
The InChIKey is CHVDTTIVVRRZOC-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H23FN4O3/c18-14-8-19-17(20-9-14)21-5-3-15-12(10-21)7-13(11-24-15)16(23)22-4-1-2-6-25-22/h8-9,12-13,15H,1-7,10-11H2/t12-,13-,15+/m0/s1.
What are the key properties of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone?
[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone has a molecular weight of 350.39 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124786647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).